title: Probing multiple core-hole interactions in the nitrogen K-edge of DNA base pairs by multidimensional attosecond X-ray spectroscopy. A simulation study.
abstract: Two-dimensional X-ray correlation spectroscopy (2DXCS) signals of the isolated DNA bases and Watson-Crick base pairs which contain multiple absorbing nitrogen atoms are calculated. Core-hole excited states are calculated using density functional theory with the B3LYP functional and 6-311G** basis set. Sum over states calculations of the signals reveal changes in cross-peak intensities between hydrogen-bonded and stacked base pairs. Nucleobase analogues are proposed for investigating base-stacking and hydrogen-bonding interactions.
authors.affiliation: Department of Chemistry, University of California Irvine, 456 Rowland Hall, Irvine, California 92697, USA.
authors.forename: Daniel M
authors.initials: DM
authors.lastname: Healion
authors.forename: Igor V
authors.initials: IV
authors.lastname: Schweigert
authors.forename: Shaul
authors.initials: S
authors.lastname: Mukamel
mesh_terms: D000465:Algorithms; D020029:Base Pairing; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*
chemical_list: D004247:DNA; D009584:Nitrogen